5Z,9Z-hexadecadienoic acid
| Internal ID | 6466ea34-1f90-4cc4-b242-6a66f59587fe |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (5Z,9Z)-hexadeca-5,9-dienoic acid |
| SMILES (Canonical) | CCCCCCC=CCCC=CCCCC(=O)O |
| SMILES (Isomeric) | CCCCCC/C=C\CC/C=C\CCCC(=O)O |
| InChI | InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8,11-12H,2-6,9-10,13-15H2,1H3,(H,17,18)/b8-7-,12-11- |
| InChI Key | FHLHSNNZRDBQGE-MQEUWQHPSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C16H28O2 |
| Molecular Weight | 252.39 g/mol |
| Exact Mass | 252.208930132 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.10 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| (5z,9z)-hexadeca-5,9-dienoic acid |
| C16:2n-7,11 |
| (5Z,9Z)-5,9-hexadecadienoic acid |
| CHEMBL464637 |
| SCHEMBL1016680 |
| CHEBI:196087 |
| LMFA01030814 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.7612 | 76.12% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Plasma membrane | 0.5465 | 54.65% |
| OATP2B1 inhibitior | - | 0.8501 | 85.01% |
| OATP1B1 inhibitior | - | 0.4393 | 43.93% |
| OATP1B3 inhibitior | - | 0.5698 | 56.98% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4620 | 46.20% |
| P-glycoprotein inhibitior | - | 0.9177 | 91.77% |
| P-glycoprotein substrate | - | 0.9598 | 95.98% |
| CYP3A4 substrate | - | 0.6672 | 66.72% |
| CYP2C9 substrate | + | 0.6276 | 62.76% |
| CYP2D6 substrate | - | 0.8766 | 87.66% |
| CYP3A4 inhibition | - | 0.9295 | 92.95% |
| CYP2C9 inhibition | - | 0.8972 | 89.72% |
| CYP2C19 inhibition | - | 0.9467 | 94.67% |
| CYP2D6 inhibition | - | 0.9545 | 95.45% |
| CYP1A2 inhibition | + | 0.9107 | 91.07% |
| CYP2C8 inhibition | - | 0.9246 | 92.46% |
| CYP inhibitory promiscuity | - | 0.9349 | 93.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7035 | 70.35% |
| Carcinogenicity (trinary) | Non-required | 0.7021 | 70.21% |
| Eye corrosion | + | 0.9611 | 96.11% |
| Eye irritation | + | 0.9600 | 96.00% |
| Skin irritation | + | 0.8622 | 86.22% |
| Skin corrosion | + | 0.6450 | 64.50% |
| Ames mutagenesis | - | 0.9400 | 94.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7619 | 76.19% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.7926 | 79.26% |
| skin sensitisation | + | 0.8676 | 86.76% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.7866 | 78.66% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7260 | 72.60% |
| Acute Oral Toxicity (c) | IV | 0.8289 | 82.89% |
| Estrogen receptor binding | - | 0.7799 | 77.99% |
| Androgen receptor binding | - | 0.8827 | 88.27% |
| Thyroid receptor binding | + | 0.6447 | 64.47% |
| Glucocorticoid receptor binding | - | 0.5818 | 58.18% |
| Aromatase binding | - | 0.7608 | 76.08% |
| PPAR gamma | + | 0.9020 | 90.20% |
| Honey bee toxicity | - | 0.9955 | 99.55% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.8600 | 86.00% |
| Fish aquatic toxicity | + | 0.9649 | 96.49% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1781 | P11387 | DNA topoisomerase I |
900 nM 810 nM |
IC50 IC50 |
via Super-PRED
via Super-PRED |
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.36% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.60% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.40% | 92.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.53% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.29% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.63% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.72% | 96.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.91% | 97.29% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.06% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.12% | 93.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.97% | 85.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10422352 |
| LOTUS | LTS0175982 |
| wikiData | Q76415636 |